2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-piperidin-1-yl-1,2-thiazolidine 1,1-dioxide

C18H24ClN5O2S — CID 53301418

IUPAC2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-piperidin-1-yl-1,2-thiazolidine 1,1-dioxide
SMILESO=S1(=O)CC(N2CCCCC2)CN1Cc1cn(Cc2cccc(Cl)c2)nn1
InChIInChI=1S/C18H24ClN5O2S/c19-16-6-4-5-15(9-16)10-23-11-17(20-21-23)12-24-13-18(14-27(24,25)26)22-7-2-1-3-8-22/h4-6,9,11,18H,1-3,7-8,10,12-14H2
InChIKeyRLNRURCGZCLOHJ-UHFFFAOYSA-N
MW409.94 g/mol
LogP1.98
Rot. Bonds5

About 2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-piperidin-1-yl-1,2-thiazolidine 1,1-dioxide

2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-piperidin-1-yl-1,2-thiazolidine 1,1-dioxide (PubChem CID 53301418) has the molecular formula C18H24ClN5O2S and a molecular weight of 409.94 g/mol. Its IUPAC name is 2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-piperidin-1-yl-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

Compound Name2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-piperidin-1-yl-1,2-thiazolidine 1,1-dioxide
PubChem CID53301418
Molecular FormulaC18H24ClN5O2S
Molecular Weight409.94 g/mol
Exact Mass409.13
IUPAC Name2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-piperidin-1-yl-1,2-thiazolidine 1,1-dioxide
SMILESO=S1(=O)CC(N2CCCCC2)CN1Cc1cn(Cc2cccc(Cl)c2)nn1
InChIInChI=1S/C18H24ClN5O2S/c19-16-6-4-5-15(9-16)10-23-11-17(20-21-23)12-24-13-18(14-27(24,25)26)22-7-2-1-3-8-22/h4-6,9,11,18H,1-3,7-8,10,12-14H2
InChIKeyRLNRURCGZCLOHJ-UHFFFAOYSA-N
XLogP1.98
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.94
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine
CID 53301359
4-Pyrrolidin-1-yl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide
CID 51359734
2-[4-[2-[(1-Benzyltriazol-4-yl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]piperazin-1-yl]ethanol
CID 53301371
2-[4-[1,1-dioxo-2-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidin-4-yl]piperazin-1-yl]-N,N-dimethylethanamine
CID 51360552
2-[[1-[(4-Chlorophenyl)methyl]triazol-4-yl]methyl]-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide
CID 53300523
4-[4-[(2-Fluorophenyl)methyl]piperazin-1-yl]-2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide
CID 53300525
2-[[1-[(3,5-Dimethylphenyl)methyl]triazol-4-yl]methyl]-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide
CID 53300527
4-[4-[(2-Fluorophenyl)methyl]piperazin-1-yl]-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide
CID 53300528
4-[4-[(2-Fluorophenyl)methyl]piperazin-1-yl]-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide
CID 53300529
2-[[1-[(3-Chlorophenyl)methyl]triazol-4-yl]methyl]-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide
CID 53300530
2-[[1-[(4-Chlorophenyl)methyl]triazol-4-yl]methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide
CID 53300535
2-[[1-[(3,5-Dimethylphenyl)methyl]triazol-4-yl]methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide
CID 53300538

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-piperidin-1-yl-1,2-thiazolidine 1,1-dioxide?
The IUPAC name of 2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-piperidin-1-yl-1,2-thiazolidine 1,1-dioxide (CID 53301418) is 2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-piperidin-1-yl-1,2-thiazolidine 1,1-dioxide.
What is the SMILES notation for 2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-piperidin-1-yl-1,2-thiazolidine 1,1-dioxide?
The canonical SMILES for 2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-piperidin-1-yl-1,2-thiazolidine 1,1-dioxide is O=S1(=O)CC(N2CCCCC2)CN1Cc1cn(Cc2cccc(Cl)c2)nn1.
What is the InChIKey of 2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-piperidin-1-yl-1,2-thiazolidine 1,1-dioxide?
The InChIKey is RLNRURCGZCLOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN5O2S/c19-16-6-4-5-15(9-16)10-23-11-17(20-21-23)12-24-13-18(14-27(24,25)26)22-7-2-1-3-8-22/h4-6,9,11,18H,1-3,7-8,10,12-14H2.
What are the key properties of 2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-piperidin-1-yl-1,2-thiazolidine 1,1-dioxide?
2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-piperidin-1-yl-1,2-thiazolidine 1,1-dioxide has a molecular weight of 409.94 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-4-piperidin-1-yl-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 53301418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).